Low-Temperature Hybrid Monte Carlo for Perylene and Corannulene: Stabilizing Determinant and Force
Year: 2026
Type: preprint
Abstract: We demonstrate a real world physics study of the molecules perylene and corannulene at different doping levels, and calculating selected one-, two- (exciton) and three-body (trion) correlators. This has been done by performing Hubbard-model simulations near room temperature. We find, between charge neutral and doubly charged plateaus of perylene, an interaction-induced $ΔQ = 1$ plateau whose width grows with interaction strength and in which the ground state is a spin doublet rather than a singlet. The algorithmic advancement enabling this study simultaneously stabilizes the determinant and force calculations to machine precision at room temperature, while scaling as well as standard determinant Quantum Monte Carlo simulations of these systems. Furthermore, our formalism retains the full time-displaced (2-point) Green's function, allowing us to construct any $n$-body correlator, including those that contain disconnected diagrams.
Source: arXiv (Cornell University)
Institution: Forschungszentrum Jülich
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7223709371